(1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

C25H31NO — CID 6093303

IUPAC(1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILESCC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIInChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22+,25-/m1/s1
InChIKeyZZJYIKPMDIWRSN-OTNCWRBYSA-N
MW361.53 g/mol
LogP4.84
Rot. Bonds

About (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

(1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol (PubChem CID 6093303) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol.

Molecular Properties

Compound Name(1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
PubChem CID6093303
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name(1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILESCC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIInChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22+,25-/m1/s1
InChIKeyZZJYIKPMDIWRSN-OTNCWRBYSA-N
XLogP4.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The IUPAC name of (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol (CID 6093303) is (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol.
What is the SMILES notation for (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The canonical SMILES for (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol is CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.
What is the InChIKey of (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The InChIKey is ZZJYIKPMDIWRSN-OTNCWRBYSA-N. The full InChI is InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22+,25-/m1/s1.
What are the key properties of (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
(1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol has a molecular weight of 361.53 g/mol, XLogP of 4.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol is sourced from PubChem (CID 6093303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).